Details of the Drug

General Information of Drug (ID: DMSNCOW)

Drug Name

2-(benzyloxyamino)-N-hydroxy-3-methylpentanamide

Synonyms

CHEMBL228231; 2-(benzyloxyamino)-N-hydroxy-3-methylpentanamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

252.31

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H20N2O3
IUPAC Name: N-hydroxy-3-methyl-2-(phenylmethoxyamino)pentanamide
Canonical SMILES: CCC(C)C(C(=O)NO)NOCC1=CC=CC=C1
InChI: InChI=1S/C13H20N2O3/c1-3-10(2)12(13(16)14-17)15-18-9-11-7-5-4-6-8-11/h4-8,10,12,15,17H,3,9H2,1-2H3,(H,14,16)
InChIKey: OISVGEVVTLNTBZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase IX (CA-IX)	DTT	CA9	6.08E-15	2.8	7.25

Molecular Expression Atlas (MEA)

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References

1	Carbonic anhydrase and matrix metalloproteinase inhibitors. Inhibition of human tumor-associated isozymes IX and cytosolic isozyme I and II with su... Bioorg Med Chem. 2007 Mar 15;15(6):2298-311.